N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide
Formula:C16H12N3O3Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-nitrobenzamide |
| MolecularFormula | C16H12N3O3Br |
| Smiles | [O-][N+](c(cccc1)c1C(N/N=C\C(\Br)=C\c1ccccc1)=O)=O |
| InChI | InChI=1S/C16H12BrN3O3/c17-13(10-12-6-2-1-3-7-12)11-18-19-16(21)14-8-4-5-9-15(14)20(22)23/h1-11H,(H,19,21) |
| InChIK | PARZEVOWWRKIID-UHFFFAOYSA-N |
| TotalMolweight | 374.193 |
| Molweight | 374.193 |
| MonoisotopicMass | 373.006203 |
| CLogP | 2.8909 |
| CLogS | -5.306 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 254 |
| Relative PSA | 0.26154 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | -5.8602 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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